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Achievement: StarstruckAchievement: Pair ExtraordinaireAchievement: Pull Sharkx2

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fwaibl/README.md

Hi there 👋

I am a computational chemist from Innsbruck, Austria, currently living in Switzerland. I am a member of @rinikerlab, where I am doing my Postdoc. Before that, I was a member of @liedllab in Innsbruck, where I did my PhD.

These are the repositories where I am the main (or one of the main) contributors:

  • gisttools - for post-processing Grid Inhomogeneous Solvation Theory calculations (GIST)
  • second-disorder - a Python implementation of second-order corrections for GIST
  • PEP-Patch - a Python tool to visualize electrostatic and hydrophobic surfaces of large molecules
  • msms-wrapper - A simple Python wrapper for the msms program by Michel Sanner
  • macrocycle-ff-validation - Code and data for my paper on force field validation for macrocycles.

Popular repositories Loading

  1. git_training git_training Public

    Forked from UnseenWizzard/git_training

    An interactive git training meant to teach you how git works, not just which commands to execute

  2. gigist gigist Public

    Forked from liedllab/gigist

    GPU Implementation of GIST

    C++

  3. gisttools gisttools Public

    Forked from liedllab/gisttools

    Post-processing of data generated by the GIST (Grid Inhomogeneous Solvation Theory) action in cpptraj

    Jupyter Notebook 1

  4. cpptraj cpptraj Public

    Forked from Amber-MD/cpptraj

    Biomolecular simulation trajectory/data analysis.

    C++

  5. rdkit rdkit Public

    Forked from rdkit/rdkit

    The official sources for the RDKit library

    HTML

  6. PyGromosTools PyGromosTools Public

    Forked from rinikerlab/PyGromosTools

    This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

    Python